4-chloro-1H-pyrazol-1-ol

• ChemBase ID: 799891
• Molecular Formular: C3H3ClN2O
• Molecular Mass: 118.52172
• Monoisotopic Mass: 117.99339041
• SMILES: n1(ncc(c1)Cl)O
• Canonical SMILES: On1cc(cn1)Cl
• InChI: InChI=1S/C3H3ClN2O/c4-3-1-5-6(7)2-3/h1-2,7H
• InChIKey: ZHKPZJCXVSDULY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-pyrazol-1-ol
• IUPAC Traditional name: 4-chloropyrazol-1-ol
• Synonyms: 4-chloro-1H-pyrazol-1-ol

Database IDs

• CAS Number: 87844-47-1

CALCULATED PROPERTIES

• Acid pKa: 8.7436905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20892243
• LogD (pH = 7.4): 0.19000207
• Log P: 0.20916943
• Molar Refractivity: 36.6341 cm^3
• Polarizability: 9.794323 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%